2,3-dimethoxypropyl pentadecanoate

C20H40O4 — CID 528846

IUPAC2,3-dimethoxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(COC)OC
InChIInChI=1S/C20H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-18-19(23-3)17-22-2/h19H,4-18H2,1-3H3
InChIKeyNFAYSTGOYWTYNN-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.28
Rot. Bonds18

About 2,3-dimethoxypropyl pentadecanoate

2,3-dimethoxypropyl pentadecanoate (PubChem CID 528846) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,3-dimethoxypropyl pentadecanoate.

Molecular Properties

Compound Name2,3-dimethoxypropyl pentadecanoate
PubChem CID528846
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2,3-dimethoxypropyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(COC)OC
InChIInChI=1S/C20H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-18-19(23-3)17-22-2/h19H,4-18H2,1-3H3
InChIKeyNFAYSTGOYWTYNN-UHFFFAOYSA-N
XLogP5.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-dodecanoyloxy-2-methoxypropyl)phosphonic acid
CID 11515869
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
(1-hexadecanoyloxy-3-methoxypropan-2-yl) (Z)-octadec-9-enoate
CID 170117467
[3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methoxypropyl] hexadecanoate
CID 164685657
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131804771
[(2R)-2,3-di(tetradecanoyloxy)propyl] heptadecanoate
CID 56936555
(2-icosanoyloxy-3-tetradecanoyloxypropyl) docosanoate
CID 132972944
[(2S)-1-decanoyloxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
CID 131778790
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
CID 165291031
(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
CID 165243918
[(2S)-2-decanoyloxy-3-heptadecanoyloxypropyl] icosanoate
CID 131813482

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypropyl pentadecanoate?
The IUPAC name of 2,3-dimethoxypropyl pentadecanoate (CID 528846) is 2,3-dimethoxypropyl pentadecanoate.
What is the SMILES notation for 2,3-dimethoxypropyl pentadecanoate?
The canonical SMILES for 2,3-dimethoxypropyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(COC)OC.
What is the InChIKey of 2,3-dimethoxypropyl pentadecanoate?
The InChIKey is NFAYSTGOYWTYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)24-18-19(23-3)17-22-2/h19H,4-18H2,1-3H3.
What are the key properties of 2,3-dimethoxypropyl pentadecanoate?
2,3-dimethoxypropyl pentadecanoate has a molecular weight of 344.54 g/mol, XLogP of 5.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypropyl pentadecanoate is sourced from PubChem (CID 528846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).